GENERAL INFO

Title: 000091265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 F 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1405.60148128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6460 2.5429 -0.6846 2.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0414 -90.0321 -82.4817 -4.9056 1.2980 -3.7411

JOB |

Energies

Energy Value Units
SCF Done: -1405.60147255 Eh
Zero-point correction 0.159611 Eh
Thermal correction to Energy 0.172129 Eh
Thermal correction to Enthalpy 0.173073 Eh
Thermal correction to Gibbs Free Energy 0.119780 Eh
Sum of electronic and zero-point Energies -1405.441861 Eh
Sum of electronic and thermal Energies -1405.429344 Eh
Sum of electronic and thermal Enthalpies -1405.428400 Eh
Sum of electronic and thermal Free Energies -1405.481692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4656 -2.5879 0.6621 2.7115

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0950 -88.4866 -82.5040 2.7238 0.1844 -4.3179

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